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Add ReaxFF potential #207

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b61cf93
Initial commit for reaxff support for jax-md
cagrikymk Jul 27, 2022
ca9d5e5
major refactoring: 4 spaces->2 spaces, initial attempy to add support…
cagrikymk Jul 27, 2022
58c8707
type hints for reaxff_inter_list
cagrikymk Jul 27, 2022
4db81ab
fixing import statements and resolving circular dependency due to typ…
cagrikymk Jul 28, 2022
09e6faa
add replace function to dataclasses to be able to replace parameters …
cagrikymk Jul 28, 2022
c3af483
add safe sqrt function to util
cagrikymk Jul 28, 2022
56fe8ab
minor refactoring and making fill_symm fill_off_diag functions tracea…
cagrikymk Jul 28, 2022
623d129
add tests for ReaxFF, fix minor energy divergence issues, improve FF …
cagrikymk Oct 20, 2022
c408304
Merge pull request #2 from cagrikymk/main
cagrikymk Oct 20, 2022
b2580e8
performance improvement for 2-body and wdw
cagrikymk Oct 20, 2022
695f9cf
fix dtype problem in reading a force field
cagrikymk Oct 20, 2022
992c963
bug fix
cagrikymk Oct 20, 2022
cc52124
fix typo in helper function
cagrikymk Oct 20, 2022
6ad7d03
Major code changes: initial implementation for ACKS2, initial charge …
cagrikymk Nov 22, 2022
ce99254
Merge branch 'google:main' into reaxff
cagrikymk Dec 1, 2022
75f5ec4
box_size -> box
cagrikymk Mar 8, 2023
2040465
imrpove numerical stability, needed for parameter optimization
cagrikymk Mar 8, 2023
40ba5c0
improve numerical stability
cagrikymk Mar 30, 2023
8bda307
minor fixes
cagrikymk May 20, 2023
ca4f298
num. fixes
cagrikymk Jun 26, 2023
ecedee9
merge changes and fix test issue
cagrikymk Jun 26, 2023
e4c1a50
Merge pull request #3 from jax-md/main
cagrikymk Jun 26, 2023
1acde29
remove frozendict
cagrikymk Jul 2, 2023
444982a
new folder for reaxff
cagrikymk Jul 3, 2023
bc1722e
Merge branch 'jax-md:main' into reaxff_dev
cagrikymk Jan 26, 2024
c19987a
restructure the files for reaxff, add frozendict dependency, add ase …
cagrikymk Jan 27, 2024
621ffe8
Merge branch 'jax-md:main' into reaxff
cagrikymk Apr 10, 2024
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1 change: 1 addition & 0 deletions .github/workflows/build.yml
Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,7 @@ jobs:
pip install pytest-xdist
pip install pytest-cov
pip install netCDF4
pip install ase
- name: Set Swap Space
uses: pierotofy/set-swap-space@master
with:
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1 change: 0 additions & 1 deletion jax_md/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,6 @@
from jax_md import util
from jax_md import io
from jax_md import rigid_body

try:
# Attempt to load colab_tools if IPython is installed.
from jax_md import colab_tools
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4 changes: 4 additions & 0 deletions jax_md/reaxff/__init__.py
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
from . import reaxff_energy
from . import reaxff_forcefield
from . import reaxff_interactions
from . import reaxff_helper